THEORETICAL CONFORMATIONAL-ANALYSIS CONSIDERING SOLVENT EFFECTS

被引：15

作者：

HOFMANN, HJ ^{[1
]}

PEINEL, G ^{[1
]}

WELLER, T ^{[1
]}

机构：

[1] KARL MARX UNIV, SEKT PHYS, DDR-701 LEIPZIG, GER DEM REP

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 16卷 / 02期

关键词：

D O I：

10.1002/qua.560160217

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The conformational structure of some biologically important compounds (formamide, 1‐methyl‐1,4‐dihydronicotinamide, and chlorocholine) was examined using quantum‐chemical methods. For each of the systems studied a theoretical model (supermolecule approximation, classical continuum model, or hydration shell model) was selected to estimate the influence of solvents on the conformational structure. Copyright © 1979 John Wiley & Sons, Inc.

引用

页码：379 / 386

页数：8

共 35 条

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